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dc.contributor.authorPérez-Soto, Raúl-
dc.date.accessioned2022-02-11T20:48:44Z-
dc.date.available2022-05-21T11:38:17Z-
dc.date.created2022-02-11T21:48:42.853+01:00-
dc.date.issued2022-02-11T21:48:42.853+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/36452-
dc.descriptionSP on triplet geometry step 004-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectHomogeneous catalysis-
dc.subjectSilicon-
dc.subjectCopper-
dc.subjectNitrene-
dc.subjectHydrogen transfer-
dc.titlestep_004_s_SP-
dc.typedataset-
dc.date.updated2022-02-11T20:48:44Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basissetDEF2TZVP DEF2QZVP GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-26981.8404514en
cml.energy.unitsEhen
cml.formula.genericC24H20BBr9CuN7O2SiSen
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Introducing the Catalytic Amination of Silanes via Nitrene Insertion - DOI: 10.19061/iochem-bd-1-233



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